2,5-dibromo-3,6-dioxocyclohexa-1,4-diene-1,4-dicarbonitrile

C8Br2N2O2 — CID 86210139

IUPAC2,5-dibromo-3,6-dioxocyclohexa-1,4-diene-1,4-dicarbonitrile
SMILESN#CC1=C(Br)C(=O)C(C#N)=C(Br)C1=O
InChIInChI=1S/C8Br2N2O2/c9-5-3(1-11)7(13)6(10)4(2-12)8(5)14
InChIKeyMGDJXELKAQDPDR-UHFFFAOYSA-N
MW315.91 g/mol
LogP1.48
Rot. Bonds

About 2,5-dibromo-3,6-dioxocyclohexa-1,4-diene-1,4-dicarbonitrile

2,5-dibromo-3,6-dioxocyclohexa-1,4-diene-1,4-dicarbonitrile (PubChem CID 86210139) has the molecular formula C8Br2N2O2 and a molecular weight of 315.91 g/mol. Its IUPAC name is 2,5-dibromo-3,6-dioxocyclohexa-1,4-diene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2,5-dibromo-3,6-dioxocyclohexa-1,4-diene-1,4-dicarbonitrile
PubChem CID86210139
Molecular FormulaC8Br2N2O2
Molecular Weight315.91 g/mol
Exact Mass313.83
IUPAC Name2,5-dibromo-3,6-dioxocyclohexa-1,4-diene-1,4-dicarbonitrile
SMILESN#CC1=C(Br)C(=O)C(C#N)=C(Br)C1=O
InChIInChI=1S/C8Br2N2O2/c9-5-3(1-11)7(13)6(10)4(2-12)8(5)14
InChIKeyMGDJXELKAQDPDR-UHFFFAOYSA-N
XLogP1.48
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.91
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-3,6-dioxocyclohexa-1,4-diene-1,4-dicarbonitrile?
The IUPAC name of 2,5-dibromo-3,6-dioxocyclohexa-1,4-diene-1,4-dicarbonitrile (CID 86210139) is 2,5-dibromo-3,6-dioxocyclohexa-1,4-diene-1,4-dicarbonitrile.
What is the SMILES notation for 2,5-dibromo-3,6-dioxocyclohexa-1,4-diene-1,4-dicarbonitrile?
The canonical SMILES for 2,5-dibromo-3,6-dioxocyclohexa-1,4-diene-1,4-dicarbonitrile is N#CC1=C(Br)C(=O)C(C#N)=C(Br)C1=O.
What is the InChIKey of 2,5-dibromo-3,6-dioxocyclohexa-1,4-diene-1,4-dicarbonitrile?
The InChIKey is MGDJXELKAQDPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8Br2N2O2/c9-5-3(1-11)7(13)6(10)4(2-12)8(5)14.
What are the key properties of 2,5-dibromo-3,6-dioxocyclohexa-1,4-diene-1,4-dicarbonitrile?
2,5-dibromo-3,6-dioxocyclohexa-1,4-diene-1,4-dicarbonitrile has a molecular weight of 315.91 g/mol, XLogP of 1.48, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-3,6-dioxocyclohexa-1,4-diene-1,4-dicarbonitrile is sourced from PubChem (CID 86210139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).